2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C26H34N8OS — CID 177337619

About 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 177337619) has the molecular formula C26H34N8OS and a molecular weight of 506.68 g/mol. Its IUPAC name is 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 177337619
• Molecular Formula: C26H34N8OS
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.26
• IUPAC Name: 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Cc1cc(C)cc(CN2CCC[C@@H](CC(=O)Nc3nnc(N[C@@H]4CCN(c5cccnn5)C4)s3)C2)c1
• InChI: InChI=1S/C26H34N8OS/c1-18-11-19(2)13-21(12-18)16-33-9-4-5-20(15-33)14-24(35)29-26-32-31-25(36-26)28-22-7-10-34(17-22)23-6-3-8-27-30-23/h3,6,8,11-13,20,22H,4-5,7,9-10,14-17H2,1-2H3,(H,28,31)(H,29,32,35)/t20-,22+/m0/s1
• InChIKey: XIZJQZPMGJHNIB-RBBKRZOGSA-N
• XLogP: 3.88
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 177337619) is 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is Cc1cc(C)cc(CN2CCC[C@@H](CC(=O)Nc3nnc(N[C@@H]4CCN(c5cccnn5)C4)s3)C2)c1.

What is the InChIKey of 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is XIZJQZPMGJHNIB-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H34N8OS/c1-18-11-19(2)13-21(12-18)16-33-9-4-5-20(15-33)14-24(35)29-26-32-31-25(36-26)28-22-7-10-34(17-22)23-6-3-8-27-30-23/h3,6,8,11-13,20,22H,4-5,7,9-10,14-17H2,1-2H3,(H,28,31)(H,29,32,35)/t20-,22+/m0/s1.

What are the key properties of 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 506.68 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 177337619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).